methyl (E)-2-methylidene-4-nitropent-3-enoate

C7H9NO4 — CID 163580999

IUPACmethyl (E)-2-methylidene-4-nitropent-3-enoate
SMILESC=C(/C=C(\C)[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H9NO4/c1-5(7(9)12-3)4-6(2)8(10)11/h4H,1H2,2-3H3/b6-4+
InChIKeyGHNKEJUOWVIOGP-GQCTYLIASA-N
MW171.15 g/mol
LogP0.90
Rot. Bonds3

About methyl (E)-2-methylidene-4-nitropent-3-enoate

methyl (E)-2-methylidene-4-nitropent-3-enoate (PubChem CID 163580999) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl (E)-2-methylidene-4-nitropent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methylidene-4-nitropent-3-enoate
PubChem CID163580999
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl (E)-2-methylidene-4-nitropent-3-enoate
SMILESC=C(/C=C(\C)[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H9NO4/c1-5(7(9)12-3)4-6(2)8(10)11/h4H,1H2,2-3H3/b6-4+
InChIKeyGHNKEJUOWVIOGP-GQCTYLIASA-N
XLogP0.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoro-4-[(E)-2-nitroprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
CID 70524176
Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
Methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
CID 20619347
Methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
CID 59695266
Ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate
CID 123442075
methyl (3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoate
CID 126595759
methyl (2E,4Z,5Z)-4-(1-nitropropylidene)octa-2,5-dienoate
CID 137504507
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
methyl (E)-3-(5-nitrocyclohepta-1,4,6-trien-1-yl)prop-2-enoate
CID 141988370
(3E)-5-methoxycarbonyl-2-methylidene-4-nitrohexa-3,5-dienoic acid
CID 142216775

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methylidene-4-nitropent-3-enoate?
The IUPAC name of methyl (E)-2-methylidene-4-nitropent-3-enoate (CID 163580999) is methyl (E)-2-methylidene-4-nitropent-3-enoate.
What is the SMILES notation for methyl (E)-2-methylidene-4-nitropent-3-enoate?
The canonical SMILES for methyl (E)-2-methylidene-4-nitropent-3-enoate is C=C(/C=C(\C)[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (E)-2-methylidene-4-nitropent-3-enoate?
The InChIKey is GHNKEJUOWVIOGP-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9NO4/c1-5(7(9)12-3)4-6(2)8(10)11/h4H,1H2,2-3H3/b6-4+.
What are the key properties of methyl (E)-2-methylidene-4-nitropent-3-enoate?
methyl (E)-2-methylidene-4-nitropent-3-enoate has a molecular weight of 171.15 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methylidene-4-nitropent-3-enoate is sourced from PubChem (CID 163580999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).